FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2040084886> ?p ?o ?g. }

• W2040084886 endingPage "10232" @default.
• W2040084886 startingPage "10227" @default.
• W2040084886 abstract "A first-principles interaction potential proposed by Pacheco and Ramalho (PRP) and the effective potential of Girifalco (GP) have been used to model the whole phase diagram of C60 by Gibbs ensemble and Gibbs−Duhem integration Monte Carlo methods. The triple-point properties were determined by a direct method recently proposed by us (Comput. Phys. Commun. 2001, 141, 403). It is based on the behavior of the Gibbs ensemble vapor−liquid simulations at the low-temperature limit, and it does not involve free-energy calculations. A stable liquid phase for temperatures between 1570 ± 20 K and 2006 ± 27 K is predicted with the PRP model and for temperatures between 1529 ± 36 K and 1951 ± 28 K with the GP model. According to these results, the liquid phase for C60 extends over ∼450 K, a temperature range considerably wider than the ones reported by other authors on the basis of free-energy calculations and density functional approaches. Nonetheless, the present results are in good agreement with the theoretical predictions from the hypernetted mean spherical approximation, the modified hypernetted chain theory, and a correlative self-consistent field method as well as with some molecular dynamics simulations. The reported free-energy data for the fluid−solid region are reproduced here, strictly by computer simulation. According to them, the liquid phase of C60 extends over ∼100 K. A discussion on the apparent conflicting triple-point data is presented. The calculated enthalpies of sublimation at 700 K (163 ± 9 kJ mol-1 for PRP and 170 ± 12 kJ mol-1 for GP) are in good agreement with the available experimental results. The estimated standard enthalpies are also within the recommended values, and the third-law enthalpies are in excellent agreement with experimental and theoretical data. This suggests that at least the simulated triple-point properties, in the low-temperature limit, should approach that of real C60. The radial distribution functions and the self-diffusion coefficients, in the liquid pockets predicted for the two models, are also consistent with a normal liquid state, and no sign of liquid supercooling was observed. On the whole, the differences between the present interaction potentials do not induce significant qualitative changes in the phase behavior of the two models. However, the differences are clearly reflected in the location of the coexistence lines and the critical and triple-point properties as well as in the enthalpies of sublimation. Finally, as a further test of the reliability of our method for the determination of triple-point properties, we also report preliminary results for the triple-point temperature and the standard enthalpy of sublimation of C70. They are in excellent agreement with theoretical and experimental data." @default.
• W2040084886 created "2016-06-24" @default.
• W2040084886 creator A5028340040 @default.
• W2040084886 creator A5057252425 @default.
• W2040084886 creator A5089918756 @default.
• W2040084886 date "2002-08-30" @default.
• W2040084886 modified "2023-09-28" @default.
• W2040084886 title "Monte Carlo Simulation of the Phase Diagram of C₆₀ Using Two Interaction Potentials. Enthalpies of Sublimation" @default.
• W2040084886 cites W1820132600 @default.
• W2040084886 cites W1964539872 @default.
• W2040084886 cites W1967906688 @default.
• W2040084886 cites W1969542851 @default.
• W2040084886 cites W1971352441 @default.
• W2040084886 cites W1978812815 @default.
• W2040084886 cites W1986379227 @default.
• W2040084886 cites W1986570585 @default.
• W2040084886 cites W2008960611 @default.
• W2040084886 cites W2011132389 @default.
• W2040084886 cites W2011268319 @default.
• W2040084886 cites W2013734410 @default.
• W2040084886 cites W2014823327 @default.
• W2040084886 cites W2017645060 @default.
• W2040084886 cites W2022492925 @default.
• W2040084886 cites W2024823212 @default.
• W2040084886 cites W2030124451 @default.
• W2040084886 cites W2042489653 @default.
• W2040084886 cites W2045295195 @default.
• W2040084886 cites W2057670470 @default.
• W2040084886 cites W2060237350 @default.
• W2040084886 cites W2065370578 @default.
• W2040084886 cites W2077958064 @default.
• W2040084886 cites W2081273116 @default.
• W2040084886 cites W2091715127 @default.
• W2040084886 cites W2170198945 @default.
• W2040084886 cites W2245924059 @default.
• W2040084886 cites W2614970598 @default.
• W2040084886 cites W4235904836 @default.
• W2040084886 cites W4244584041 @default.
• W2040084886 doi "https://doi.org/10.1021/jp026170a" @default.
• W2040084886 hasPublicationYear "2002" @default.
• W2040084886 type Work @default.
• W2040084886 sameAs 2040084886 @default.
• W2040084886 citedByCount "18" @default.
• W2040084886 countsByYear W20400848862014 @default.
• W2040084886 countsByYear W20400848862015 @default.
• W2040084886 countsByYear W20400848862017 @default.
• W2040084886 countsByYear W20400848862018 @default.
• W2040084886 countsByYear W20400848862021 @default.
• W2040084886 crossrefType "journal-article" @default.
• W2040084886 hasAuthorship W2040084886A5028340040 @default.
• W2040084886 hasAuthorship W2040084886A5057252425 @default.
• W2040084886 hasAuthorship W2040084886A5089918756 @default.
• W2040084886 hasConcept C105795698 @default.
• W2040084886 hasConcept C119094556 @default.
• W2040084886 hasConcept C121332964 @default.
• W2040084886 hasConcept C121864883 @default.
• W2040084886 hasConcept C141780669 @default.
• W2040084886 hasConcept C142508316 @default.
• W2040084886 hasConcept C146477669 @default.
• W2040084886 hasConcept C147597530 @default.
• W2040084886 hasConcept C149288129 @default.
• W2040084886 hasConcept C15744967 @default.
• W2040084886 hasConcept C178790620 @default.
• W2040084886 hasConcept C185592680 @default.
• W2040084886 hasConcept C19499675 @default.
• W2040084886 hasConcept C28556851 @default.
• W2040084886 hasConcept C33923547 @default.
• W2040084886 hasConcept C44280652 @default.
• W2040084886 hasConcept C542102704 @default.
• W2040084886 hasConcept C58070368 @default.
• W2040084886 hasConcept C58437636 @default.
• W2040084886 hasConcept C59593255 @default.
• W2040084886 hasConcept C85906118 @default.
• W2040084886 hasConcept C97355855 @default.
• W2040084886 hasConceptScore W2040084886C105795698 @default.
• W2040084886 hasConceptScore W2040084886C119094556 @default.
• W2040084886 hasConceptScore W2040084886C121332964 @default.
• W2040084886 hasConceptScore W2040084886C121864883 @default.
• W2040084886 hasConceptScore W2040084886C141780669 @default.
• W2040084886 hasConceptScore W2040084886C142508316 @default.
• W2040084886 hasConceptScore W2040084886C146477669 @default.
• W2040084886 hasConceptScore W2040084886C147597530 @default.
• W2040084886 hasConceptScore W2040084886C149288129 @default.
• W2040084886 hasConceptScore W2040084886C15744967 @default.
• W2040084886 hasConceptScore W2040084886C178790620 @default.
• W2040084886 hasConceptScore W2040084886C185592680 @default.
• W2040084886 hasConceptScore W2040084886C19499675 @default.
• W2040084886 hasConceptScore W2040084886C28556851 @default.
• W2040084886 hasConceptScore W2040084886C33923547 @default.
• W2040084886 hasConceptScore W2040084886C44280652 @default.
• W2040084886 hasConceptScore W2040084886C542102704 @default.
• W2040084886 hasConceptScore W2040084886C58070368 @default.
• W2040084886 hasConceptScore W2040084886C58437636 @default.
• W2040084886 hasConceptScore W2040084886C59593255 @default.
• W2040084886 hasConceptScore W2040084886C85906118 @default.
• W2040084886 hasConceptScore W2040084886C97355855 @default.
• W2040084886 hasIssue "39" @default.
• W2040084886 hasLocation W20400848861 @default.

• next